N-(3,3,5,5-tetramethylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C13H20F3N3S — CID 114449751

IUPACN-(3,3,5,5-tetramethylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC1(C)CC(Nc2nnc(C(F)(F)F)s2)CC(C)(C)C1
InChIInChI=1S/C13H20F3N3S/c1-11(2)5-8(6-12(3,4)7-11)17-10-19-18-9(20-10)13(14,15)16/h8H,5-7H2,1-4H3,(H,17,19)
InChIKeyAGVBVQJIXWSMRN-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.57
Rot. Bonds2

About N-(3,3,5,5-tetramethylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(3,3,5,5-tetramethylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114449751) has the molecular formula C13H20F3N3S and a molecular weight of 307.39 g/mol. Its IUPAC name is N-(3,3,5,5-tetramethylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3,3,5,5-tetramethylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114449751
Molecular FormulaC13H20F3N3S
Molecular Weight307.39 g/mol
Exact Mass307.13
IUPAC NameN-(3,3,5,5-tetramethylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC1(C)CC(Nc2nnc(C(F)(F)F)s2)CC(C)(C)C1
InChIInChI=1S/C13H20F3N3S/c1-11(2)5-8(6-12(3,4)7-11)17-10-19-18-9(20-10)13(14,15)16/h8H,5-7H2,1-4H3,(H,17,19)
InChIKeyAGVBVQJIXWSMRN-UHFFFAOYSA-N
XLogP4.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,3,5,5-tetramethylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3,3,5,5-tetramethylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114449751) is N-(3,3,5,5-tetramethylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3,3,5,5-tetramethylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3,3,5,5-tetramethylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC1(C)CC(Nc2nnc(C(F)(F)F)s2)CC(C)(C)C1.
What is the InChIKey of N-(3,3,5,5-tetramethylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is AGVBVQJIXWSMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3S/c1-11(2)5-8(6-12(3,4)7-11)17-10-19-18-9(20-10)13(14,15)16/h8H,5-7H2,1-4H3,(H,17,19).
What are the key properties of N-(3,3,5,5-tetramethylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(3,3,5,5-tetramethylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 307.39 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,5,5-tetramethylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114449751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).